2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)propane-1,3-diol

• ChemBase编号: 482830
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(CO)CO)C)ccc1
• Canonical SMILES: OCC(N(Cc1cccc(c1)n1nc(cc1C)C)C)CO
• InChI: InChI=1S/C16H23N3O2/c1-12-7-13(2)19(17-12)15-6-4-5-14(8-15)9-18(3)16(10-20)11-21/h4-8,16,20-21H,9-11H2,1-3H3
• InChIKey: NNDFNFTWDWVLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)propane-1,3-diol
• IUPAC传统名: 2-({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amino)propane-1,3-diol
• 别名: 2-[[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl](methyl)amino]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.738281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.023812
• LogD (pH = 7.4): -0.32093483
• Log P: 1.0109556
• 摩尔折射率: 84.9584 cm^3
• 极化性: 32.899925 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -1.99
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6